N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C23H29N5O2 — CID 55602350

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCCc1ccc(C(CNC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)N(C)C)cc1
InChIInChI=1S/C23H29N5O2/c1-5-17-11-13-18(14-12-17)20(27(3)4)15-24-22(29)21-25-16(2)23(30)28(26-21)19-9-7-6-8-10-19/h6-14,16,20H,5,15H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyKWSOMSMWUAERCG-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.31
Rot. Bonds7

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 55602350) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID55602350
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCCc1ccc(C(CNC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)N(C)C)cc1
InChIInChI=1S/C23H29N5O2/c1-5-17-11-13-18(14-12-17)20(27(3)4)15-24-22(29)21-25-16(2)23(30)28(26-21)19-9-7-6-8-10-19/h6-14,16,20H,5,15H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyKWSOMSMWUAERCG-UHFFFAOYSA-N
XLogP2.31
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 55602350) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is CCc1ccc(C(CNC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is KWSOMSMWUAERCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-5-17-11-13-18(14-12-17)20(27(3)4)15-24-22(29)21-25-16(2)23(30)28(26-21)19-9-7-6-8-10-19/h6-14,16,20H,5,15H2,1-4H3,(H,24,29)(H,25,26).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 55602350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).